5R82
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.665, 52.848, 44.468 |
| Unit cell angles | 90.00, 102.97, 90.00 |
Refinement procedure
| Resolution | 54.900 - 1.310 |
| R-factor | 0.1819 |
| Rwork | 0.180 |
| R-free | 0.21160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.463 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.930 | 54.930 | 1.330 |
| High resolution limit [Å] | 1.310 | 7.180 | 1.310 |
| Rmerge | 0.050 | 0.019 | 1.005 |
| Rmeas | 0.060 | 0.023 | 1.378 |
| Rpim | 0.032 | 0.013 | 0.938 |
| Total number of observations | 159439 | 1413 | 1798 |
| Number of reflections | 54169 | ||
| <I/σ(I)> | 9.7 | 42.4 | 0.5 |
| Completeness [%] | 88.7 | 99.9 | 43.8 |
| Redundancy | 2.9 | 3.5 | 1.4 |
| CC(1/2) | 0.998 | 0.993 | 0.378 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
